3-[(2-aminophenyl)methylamino]-1-methylpyrrolidin-2-one

C12H17N3O — CID 106252839

IUPAC3-[(2-aminophenyl)methylamino]-1-methylpyrrolidin-2-one
SMILESCN1CCC(NCc2ccccc2N)C1=O
InChIInChI=1S/C12H17N3O/c1-15-7-6-11(12(15)16)14-8-9-4-2-3-5-10(9)13/h2-5,11,14H,6-8,13H2,1H3
InChIKeyVMHIECDOQBMFTK-UHFFFAOYSA-N
MW219.29 g/mol
LogP0.59
Rot. Bonds3

About 3-[(2-aminophenyl)methylamino]-1-methylpyrrolidin-2-one

3-[(2-aminophenyl)methylamino]-1-methylpyrrolidin-2-one (PubChem CID 106252839) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 3-[(2-aminophenyl)methylamino]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[(2-aminophenyl)methylamino]-1-methylpyrrolidin-2-one
PubChem CID106252839
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name3-[(2-aminophenyl)methylamino]-1-methylpyrrolidin-2-one
SMILESCN1CCC(NCc2ccccc2N)C1=O
InChIInChI=1S/C12H17N3O/c1-15-7-6-11(12(15)16)14-8-9-4-2-3-5-10(9)13/h2-5,11,14H,6-8,13H2,1H3
InChIKeyVMHIECDOQBMFTK-UHFFFAOYSA-N
XLogP0.59
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminophenyl)methylamino]-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[(2-aminophenyl)methylamino]-1-methylpyrrolidin-2-one (CID 106252839) is 3-[(2-aminophenyl)methylamino]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[(2-aminophenyl)methylamino]-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[(2-aminophenyl)methylamino]-1-methylpyrrolidin-2-one is CN1CCC(NCc2ccccc2N)C1=O.
What is the InChIKey of 3-[(2-aminophenyl)methylamino]-1-methylpyrrolidin-2-one?
The InChIKey is VMHIECDOQBMFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-15-7-6-11(12(15)16)14-8-9-4-2-3-5-10(9)13/h2-5,11,14H,6-8,13H2,1H3.
What are the key properties of 3-[(2-aminophenyl)methylamino]-1-methylpyrrolidin-2-one?
3-[(2-aminophenyl)methylamino]-1-methylpyrrolidin-2-one has a molecular weight of 219.29 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminophenyl)methylamino]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 106252839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).